Journal of Physics Condensed Matter, volume 21, issue 39, pages 395502

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Giannozzi P. 1
Baroni Stefano 2, 3
Bonini Nicola 4
Calandra Matteo 5
Car R. 6
Cavazzoni C. 7
Ceresoli Davide 4
Chiarotti Guido L. 8
Cococcioni M. 9
Dabo Ismaila 10
Corso Andréa L. 2, 3
de Gironcoli Stefano 2, 3
Fabris S. 2, 3
Fratesi Guido 11
Gebauer Ralph 3, 12
Gerstmann U. 13
Gougoussis Christos 5
Kokalj Anton 3
Martin-Samos L. 3
Mauri Francesco 5
Paolini Stefano 2
Pasquarello Alfredo 15
Paulatto Lorenzo 2, 3
Sbraccia Carlo 3
Scandolo Sandro 3, 12
Sclauzero Gabriele 2, 3
Seitsonen Ari 5
Smogunov Alexander 12
Umari Paolo 3
Wentzcovitch Renata M. 16
1
 
CNR-INFM Democritos National Simulation Center, 34100 Trieste, Italy. Dipartimento di Fisica, Università degli Studi di Udine, via delle Scienze 208, 33100 Udine, Italy.
2
 
International School for Advanced Studies
3
 
National Research Council of Italy
6
 
PRINCETON UNIVERSITY
7
 
CINECA
8
 
SPIN S.r.l.
9
 
University of Minnesota‐Twin Cities
10
 
Ecole Ponts ParisTech
12
 
Abdus Salam International Centre for Theoretical Physics
13
 
Paderborn Univ.
16
 
Chemical Engineering and Materials Science
Publication typeJournal Article
Publication date2009-09-01
Quartile SCImago
Q2
Quartile WOS
Q3
Impact factor2.7
ISSN09538984, 1361648X
Condensed Matter Physics
General Materials Science
Abstract
QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

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Giannozzi P. et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials // Journal of Physics Condensed Matter. 2009. Vol. 21. No. 39. p. 395502.
GOST all authors (up to 50) Copy
Giannozzi P., Baroni S., Bonini N., Calandra M., Car R., Cavazzoni C., Ceresoli D., Chiarotti G. L., Cococcioni M., Dabo I., Corso A., de Gironcoli S., Fabris S., Fratesi G., Gebauer R., Gerstmann U., Gougoussis C., Kokalj A., Lazzeri M., Martin-Samos L., Marzari N., Mauri F., Ronneberger I., Paolini S., Pasquarello A., Paulatto L., Sbraccia C., Scandolo S., Sclauzero G., Seitsonen A., Smogunov A., Umari P., Wentzcovitch R. M. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials // Journal of Physics Condensed Matter. 2009. Vol. 21. No. 39. p. 395502.
RIS |
Cite this
RIS Copy
TY - JOUR
DO - 10.1088/0953-8984/21/39/395502
UR - https://doi.org/10.1088%2F0953-8984%2F21%2F39%2F395502
TI - QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
T2 - Journal of Physics Condensed Matter
AU - Giannozzi, P.
AU - Baroni, Stefano
AU - Bonini, Nicola
AU - Calandra, Matteo
AU - Car, R.
AU - Cavazzoni, C.
AU - Ceresoli, Davide
AU - Chiarotti, Guido L.
AU - Cococcioni, M.
AU - Dabo, Ismaila
AU - Corso, Andréa L.
AU - de Gironcoli, Stefano
AU - Fabris, S.
AU - Fratesi, Guido
AU - Gebauer, Ralph
AU - Gerstmann, U.
AU - Gougoussis, Christos
AU - Kokalj, Anton
AU - Lazzeri, Michele
AU - Martin-Samos, L.
AU - Marzari, Nicola
AU - Mauri, Francesco
AU - Ronneberger, I.
AU - Paolini, Stefano
AU - Pasquarello, Alfredo
AU - Paulatto, Lorenzo
AU - Sbraccia, Carlo
AU - Scandolo, Sandro
AU - Sclauzero, Gabriele
AU - Seitsonen, Ari
AU - Smogunov, Alexander
AU - Umari, Paolo
AU - Wentzcovitch, Renata M.
PY - 2009
DA - 2009/09/01 00:00:00
PB - IOP Publishing
SP - 395502
IS - 39
VL - 21
SN - 0953-8984
SN - 1361-648X
ER -
BibTex |
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BibTex Copy
@article{2009_Giannozzi
author = {P. Giannozzi and Stefano Baroni and Nicola Bonini and Matteo Calandra and R. Car and C. Cavazzoni and Davide Ceresoli and Guido L. Chiarotti and M. Cococcioni and Ismaila Dabo and Andréa L. Corso and Stefano de Gironcoli and S. Fabris and Guido Fratesi and Ralph Gebauer and U. Gerstmann and Christos Gougoussis and Anton Kokalj and Michele Lazzeri and L. Martin-Samos and Nicola Marzari and Francesco Mauri and I. Ronneberger and Stefano Paolini and Alfredo Pasquarello and Lorenzo Paulatto and Carlo Sbraccia and Sandro Scandolo and Gabriele Sclauzero and Ari Seitsonen and Alexander Smogunov and Paolo Umari and Renata M. Wentzcovitch},
title = {QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials},
journal = {Journal of Physics Condensed Matter},
year = {2009},
volume = {21},
publisher = {IOP Publishing},
month = {sep},
url = {https://doi.org/10.1088%2F0953-8984%2F21%2F39%2F395502},
number = {39},
pages = {395502},
doi = {10.1088/0953-8984/21/39/395502}
}
MLA
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MLA Copy
Giannozzi, P., et al. “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.” Journal of Physics Condensed Matter, vol. 21, no. 39, Sep. 2009, p. 395502. https://doi.org/10.1088%2F0953-8984%2F21%2F39%2F395502.
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